(2R,3S)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane

C8HF15O — CID 98115471

IUPAC(2R,3S)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane
SMILESF[C@@H]1O[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF15O/c9-1-2(10,24-1)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1H/t1-,2+/m1/s1
InChIKeyULIPEIAHXQESPD-NCGGTJAESA-N
MW398.07 g/mol
LogP4.72
Rot. Bonds5

About (2R,3S)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane

(2R,3S)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane (PubChem CID 98115471) has the molecular formula C8HF15O and a molecular weight of 398.07 g/mol. Its IUPAC name is (2R,3S)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane.

Molecular Properties

Compound Name(2R,3S)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane
PubChem CID98115471
Molecular FormulaC8HF15O
Molecular Weight398.07 g/mol
Exact Mass397.98
IUPAC Name(2R,3S)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane
SMILESF[C@@H]1O[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8HF15O/c9-1-2(10,24-1)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1H/t1-,2+/m1/s1
InChIKeyULIPEIAHXQESPD-NCGGTJAESA-N
XLogP4.72
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.07
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane
CID 98115470
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
(3R)-3-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)oxaziridine
CID 14716460
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluorooctane;hydrochloride
CID 172708323
2,2,3,3-tetrafluoro-3-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]propanoic acid
CID 165362579
(5S)-2,2,3,3,4,4,5-heptafluoro-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane
CID 95054915
(3S)-3-fluoro-2,3-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxaziridine
CID 11827191
CID 175811708
CID 175811708
1,1,1,2,2,3,3,4,4,4-decafluorobutane;hydrofluoride
CID 175814235
(Z)-3,4,4,5,5,6,6,7,7-nonafluoro-7-[3-fluoro-3-(1,1,2,2,3,3,3-heptafluoropropyl)oxiran-2-yl]hept-2-enoic acid
CID 172915002
2,3-difluoro-2-(1,1,2,2,3,3,3-heptafluoropropyl)-3-(1,1,2,2,2-pentafluoroethyl)oxirane
CID 88593540

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane?
The IUPAC name of (2R,3S)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane (CID 98115471) is (2R,3S)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane.
What is the SMILES notation for (2R,3S)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane?
The canonical SMILES for (2R,3S)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane is F[C@@H]1O[C@]1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2R,3S)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane?
The InChIKey is ULIPEIAHXQESPD-NCGGTJAESA-N. The full InChI is InChI=1S/C8HF15O/c9-1-2(10,24-1)3(11,12)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)23/h1H/t1-,2+/m1/s1.
What are the key properties of (2R,3S)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane?
(2R,3S)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane has a molecular weight of 398.07 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)oxirane is sourced from PubChem (CID 98115471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).